2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane

C12H17BrO2 — CID 14495387

IUPAC2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane
SMILESCC(/C=C/CC1(C)OCCO1)=C\C=C\Br
InChIInChI=1S/C12H17BrO2/c1-11(6-4-8-13)5-3-7-12(2)14-9-10-15-12/h3-6,8H,7,9-10H2,1-2H3/b5-3+,8-4+,11-6+
InChIKeyKHZHUMOQDPLNMU-DQYOTAGDSA-N
MW273.17 g/mol
LogP3.55
Rot. Bonds4

About 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane

2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane (PubChem CID 14495387) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane
PubChem CID14495387
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane
SMILESCC(/C=C/CC1(C)OCCO1)=C\C=C\Br
InChIInChI=1S/C12H17BrO2/c1-11(6-4-8-13)5-3-7-12(2)14-9-10-15-12/h3-6,8H,7,9-10H2,1-2H3/b5-3+,8-4+,11-6+
InChIKeyKHZHUMOQDPLNMU-DQYOTAGDSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane (CID 14495387) is 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane is CC(/C=C/CC1(C)OCCO1)=C\C=C\Br.
What is the InChIKey of 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane?
The InChIKey is KHZHUMOQDPLNMU-DQYOTAGDSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-11(6-4-8-13)5-3-7-12(2)14-9-10-15-12/h3-6,8H,7,9-10H2,1-2H3/b5-3+,8-4+,11-6+.
What are the key properties of 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane?
2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane has a molecular weight of 273.17 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-7-bromo-4-methylhepta-2,4,6-trienyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 14495387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).